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Fix bug with listing of initial adsorption configs #409

Fix bug with listing of initial adsorption configs

Fix bug with listing of initial adsorption configs #409

name: Python Package using Conda
on: [push]
jobs:
build-linux:
runs-on: ubuntu-latest
strategy:
max-parallel: 5
steps:
- uses: actions/checkout@v4
- name: Set up Python 3.11
uses: actions/setup-python@v3
with:
python-version: '3.11'
- name: Add conda to system path
run: |
# $CONDA is an environment variable pointing to the root of the miniconda directory
echo $CONDA/bin >> $GITHUB_PATH
- name: Install care
run: |
conda create -n care_test python=3.11
source $CONDA/etc/profile.d/conda.sh
conda activate care_test
conda install pytorch cpuonly pyg pytorch-scatter -c pytorch -c pyg
pip install .
pip install fairchem-core
pip install mace-torch
- name: Install Julia and dependencies
run: |
source $CONDA/etc/profile.d/conda.sh
conda activate care_test
curl -y -fsSL https://install.julialang.org | sh
pip install juliacall
julia -e 'import Pkg; Pkg.add("DifferentialEquations"); Pkg.add("DiffEqGPU"); Pkg.add("CUDA");'
- name: Lint with flake8
run: |
source $CONDA/etc/profile.d/conda.sh
conda activate care_test
pip install flake8
# stop the build if there are Python syntax errors or undefined names
flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
# exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
- name: Test with pytest
run: |
source $CONDA/etc/profile.d/conda.sh
conda activate care_test
pip install pytest
pytest